[(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate

C17H28O5 — CID 177469817

IUPAC[(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)[C@](O)(C=C[C@@H](C)OC(C)=O)C(C)(C)C1
InChIInChI=1S/C17H28O5/c1-11-9-15(22-14(4)19)10-16(5,6)17(11,20)8-7-12(2)21-13(3)18/h7-8,11-12,15,20H,9-10H2,1-6H3/t11-,12-,15+,17-/m1/s1
InChIKeyMHDMVNSFLCBTBQ-BKBUGSPTSA-N
MW312.41 g/mol
LogP2.61
Rot. Bonds4

About [(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate

[(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate (PubChem CID 177469817) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate
PubChem CID177469817
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name[(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)[C@](O)(C=C[C@@H](C)OC(C)=O)C(C)(C)C1
InChIInChI=1S/C17H28O5/c1-11-9-15(22-14(4)19)10-16(5,6)17(11,20)8-7-12(2)21-13(3)18/h7-8,11-12,15,20H,9-10H2,1-6H3/t11-,12-,15+,17-/m1/s1
InChIKeyMHDMVNSFLCBTBQ-BKBUGSPTSA-N
XLogP2.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate with MolForge

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Related Compounds

1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol
CID 23902364
[(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate
CID 20829162
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
[(E,2R)-4-[(1S,3R,5R,6S)-5-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate
CID 11437106
[(E,2S)-4-[(1S,3S,6S)-6-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate
CID 11242635
2-[4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73319510
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate
CID 101140431
[(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate
CID 15375852
(1,2,2-trimethylpiperidin-4-yl) acetate
CID 163597402
1,2,2,4,6,6-hexamethylpiperidine;(1,2,2,6,6-pentamethylpiperidin-4-yl) acetate
CID 158360818
[(E)-6-methylhept-3-en-2-yl] acetate
CID 135085622
[(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 15375850

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate?
The IUPAC name of [(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate (CID 177469817) is [(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate.
What is the SMILES notation for [(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate?
The canonical SMILES for [(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate is CC(=O)O[C@H]1C[C@@H](C)[C@](O)(C=C[C@@H](C)OC(C)=O)C(C)(C)C1.
What is the InChIKey of [(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate?
The InChIKey is MHDMVNSFLCBTBQ-BKBUGSPTSA-N. The full InChI is InChI=1S/C17H28O5/c1-11-9-15(22-14(4)19)10-16(5,6)17(11,20)8-7-12(2)21-13(3)18/h7-8,11-12,15,20H,9-10H2,1-6H3/t11-,12-,15+,17-/m1/s1.
What are the key properties of [(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate?
[(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate has a molecular weight of 312.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate is sourced from PubChem (CID 177469817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).